Materials Data on CsNb(PO4)2 by Materials Project

Abstract

CsNb(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.